2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C24H36BFN2O3Si — CID 153434242

IUPAC2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC1(C)OB(c2c(-c3ccc(F)cc3)nn(COCC[Si](C)(C)C)c2C2CC2)OC1(C)C
InChIInChI=1S/C24H36BFN2O3Si/c1-23(2)24(3,4)31-25(30-23)20-21(17-10-12-19(26)13-11-17)27-28(22(20)18-8-9-18)16-29-14-15-32(5,6)7/h10-13,18H,8-9,14-16H2,1-7H3
InChIKeyVJFQHEKEHGBGNM-UHFFFAOYSA-N
MW458.46 g/mol
LogP5.18
Rot. Bonds8

About 2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 153434242) has the molecular formula C24H36BFN2O3Si and a molecular weight of 458.46 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID153434242
Molecular FormulaC24H36BFN2O3Si
Molecular Weight458.46 g/mol
Exact Mass458.26
IUPAC Name2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC1(C)OB(c2c(-c3ccc(F)cc3)nn(COCC[Si](C)(C)C)c2C2CC2)OC1(C)C
InChIInChI=1S/C24H36BFN2O3Si/c1-23(2)24(3,4)31-25(30-23)20-21(17-10-12-19(26)13-11-17)27-28(22(20)18-8-9-18)16-29-14-15-32(5,6)7/h10-13,18H,8-9,14-16H2,1-7H3
InChIKeyVJFQHEKEHGBGNM-UHFFFAOYSA-N
XLogP5.18
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 153434242) is 2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is CC1(C)OB(c2c(-c3ccc(F)cc3)nn(COCC[Si](C)(C)C)c2C2CC2)OC1(C)C.
What is the InChIKey of 2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is VJFQHEKEHGBGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BFN2O3Si/c1-23(2)24(3,4)31-25(30-23)20-21(17-10-12-19(26)13-11-17)27-28(22(20)18-8-9-18)16-29-14-15-32(5,6)7/h10-13,18H,8-9,14-16H2,1-7H3.
What are the key properties of 2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 458.46 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-3-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 153434242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).